无形和的非线性弹性来自密度函数理论中的
Umesh C Roy1, Angelo Bongiorno1,2
1Department of Chemistry, College of Staten Island, Staten Island, New York 10314, United States.
The journal of physical chemistry. C, Nanomaterials and interfaces
|December 18, 2024
概括
这项研究表明,无形是无形的.
科学领域:
- 计算材料科学 计算材料科学
- 固态物理 固态物理
- 材料的表征材料的表征.
背景情况:
- 了解无形材料的弹性特性对于它们在各种技术中的应用至关重要.
- 无形和是广泛使用的材料,具有独特的机械行为.
- 以前的研究集中在线性弹性特性上,对非线性弹性行为知之甚少.
研究的目的:
- 计算无形和无形二氧化的第二级和第三级弹性常数.
- 确定宏观弹性模块及其压力导数.
- 为了研究纳米长度尺度对弹性特性的影响.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 有限变形法. 有限变形法.
- 融化灭力场分子动力学模拟用于生成模型结构.
主要成果:
- 无形在纳米尺度上表现出同otropic弹性特性,与晶体相美.
- 无形保持了纳米尺度上的异型非线性弹性特性.
- 无形中的负格鲁尼森参数与弹性模块的压力诱导软化相关.
结论:
- 无形的弹性行为接近纳米级的晶体的弹性行为.
- 无形二氧化具有独特的,规模依赖的非线性弹性特征.
- 该研究提供了关于无形材料基本弹性行为的见解.
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